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N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine

C21H25BrCl2N2O2 — CID 66538134

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
SMILESCOc1cc(CNCC2CCNCC2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25BrCl2N2O2/c1-27-20-8-16(12-26-11-14-4-6-25-7-5-14)18(22)10-21(20)28-13-15-2-3-17(23)9-19(15)24/h2-3,8-10,14,25-26H,4-7,11-13H2,1H3
InChIKeyFLPUIDYRCMYIIG-UHFFFAOYSA-N
MW488.25 g/mol
LogP5.43
Rot. Bonds8

About N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine (PubChem CID 66538134) has the molecular formula C21H25BrCl2N2O2 and a molecular weight of 488.25 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
PubChem CID66538134
Molecular FormulaC21H25BrCl2N2O2
Molecular Weight488.25 g/mol
Exact Mass486.05
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
SMILESCOc1cc(CNCC2CCNCC2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25BrCl2N2O2/c1-27-20-8-16(12-26-11-14-4-6-25-7-5-14)18(22)10-21(20)28-13-15-2-3-17(23)9-19(15)24/h2-3,8-10,14,25-26H,4-7,11-13H2,1H3
InChIKeyFLPUIDYRCMYIIG-UHFFFAOYSA-N
XLogP5.43
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.25
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine (CID 66538134) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine is COc1cc(CNCC2CCNCC2)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine?
The InChIKey is FLPUIDYRCMYIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrCl2N2O2/c1-27-20-8-16(12-26-11-14-4-6-25-7-5-14)18(22)10-21(20)28-13-15-2-3-17(23)9-19(15)24/h2-3,8-10,14,25-26H,4-7,11-13H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine has a molecular weight of 488.25 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 66538134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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